6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate

C43H60F3NO4 — CID 139802676

IUPAC6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)OCCCCCCOC(C)C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C43H60F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-32-50-40-28-25-36(26-29-40)39-27-30-41(47-34-39)37-21-23-38(24-22-37)42(48)51-33-20-17-16-18-31-49-35(2)43(44,45)46/h21-30,34-35H,3-20,31-33H2,1-2H3
InChIKeyILJXMPDVIBUMSE-UHFFFAOYSA-N
MW711.95 g/mol
LogP12.96
Rot. Bonds27

About 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate

6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate (PubChem CID 139802676) has the molecular formula C43H60F3NO4 and a molecular weight of 711.95 g/mol. Its IUPAC name is 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Name6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate
PubChem CID139802676
Molecular FormulaC43H60F3NO4
Molecular Weight711.95 g/mol
Exact Mass711.45
IUPAC Name6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)OCCCCCCOC(C)C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C43H60F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-32-50-40-28-25-36(26-29-40)39-27-30-41(47-34-39)37-21-23-38(24-22-37)42(48)51-33-20-17-16-18-31-49-35(2)43(44,45)46/h21-30,34-35H,3-20,31-33H2,1-2H3
InChIKeyILJXMPDVIBUMSE-UHFFFAOYSA-N
XLogP12.96
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.95
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-nonoxyphenyl)-3-pyridinyl]benzoate
CID 139802755
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802770
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-tetradecylphenyl)-2-pyridinyl]benzoate
CID 139802703
7-(1,1,1-trifluoropropan-2-yloxy)heptyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802632
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexylphenyl)-2-pyridinyl]benzoate
CID 139802609
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate
CID 139802708
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-butylphenyl)-3-pyridinyl]benzoate
CID 139802712
6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate
CID 23180651
1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
CID 58428302
[4-[6-(4-butoxyphenyl)-3-pyridinyl]phenyl] 2-butoxy-3,3,3-trifluoropropanoate
CID 22913170
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
CID 91739649

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate?
The IUPAC name of 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate (CID 139802676) is 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate.
What is the SMILES notation for 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate?
The canonical SMILES for 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate is CCCCCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)OCCCCCCOC(C)C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate?
The InChIKey is ILJXMPDVIBUMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60F3NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-32-50-40-28-25-36(26-29-40)39-27-30-41(47-34-39)37-21-23-38(24-22-37)42(48)51-33-20-17-16-18-31-49-35(2)43(44,45)46/h21-30,34-35H,3-20,31-33H2,1-2H3.
What are the key properties of 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate?
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate has a molecular weight of 711.95 g/mol, XLogP of 12.96, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 139802676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).